Focused On-demand Library for Cyclin-dependent kinase 2-associated protein 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

O75956

UPID:

CDKA2_HUMAN

Alternative names:

DOC-1-related protein

Alternative UPACC:

O75956

Background:

Cyclin-dependent kinase 2-associated protein 2, also known as DOC-1-related protein, plays a crucial role in cellular processes. It is a component of the histone deacetylase NuRD complex, involved in chromatin remodeling. This protein inhibits the cell cycle G1/S phase transition by repressing CDK2 expression and activation, further inhibiting CDK2's interaction with cyclin E and A. It also contributes to the self-renewal of embryonic stem cells and cell survival during their terminal differentiation, and regulates microtubule organization in metaphase II oocytes.

Therapeutic significance:

Understanding the role of Cyclin-dependent kinase 2-associated protein 2 could open doors to potential therapeutic strategies.